N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide

C20H17ClN4O2S2 — CID 38861852

IUPACN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(Cn2cnc3sccc3c2=O)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C20H17ClN4O2S2/c1-11-6-12(2)17(16(21)7-11)25(13(3)26)20-23-14(9-29-20)8-24-10-22-18-15(19(24)27)4-5-28-18/h4-7,9-10H,8H2,1-3H3
InChIKeyJQBXDBDSZRKAQS-UHFFFAOYSA-N
MW444.97 g/mol
LogP4.92
Rot. Bonds4

About N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide

N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 38861852) has the molecular formula C20H17ClN4O2S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID38861852
Molecular FormulaC20H17ClN4O2S2
Molecular Weight444.97 g/mol
Exact Mass444.05
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(Cn2cnc3sccc3c2=O)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C20H17ClN4O2S2/c1-11-6-12(2)17(16(21)7-11)25(13(3)26)20-23-14(9-29-20)8-24-10-22-18-15(19(24)27)4-5-28-18/h4-7,9-10H,8H2,1-3H3
InChIKeyJQBXDBDSZRKAQS-UHFFFAOYSA-N
XLogP4.92
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide (CID 38861852) is N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1nc(Cn2cnc3sccc3c2=O)cs1)c1c(C)cc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is JQBXDBDSZRKAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S2/c1-11-6-12(2)17(16(21)7-11)25(13(3)26)20-23-14(9-29-20)8-24-10-22-18-15(19(24)27)4-5-28-18/h4-7,9-10H,8H2,1-3H3.
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide?
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 444.97 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 38861852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).